REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ot7_1_C DATA FIRST_RESID 1 DATA SEQUENCE ENALLRYLLD KD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 N N 0.565 119.273 118.700 0.015 0.000 2.693 2 N HA -0.303 4.437 4.740 -0.001 0.000 0.255 2 N C 0.859 176.387 175.510 0.030 0.000 0.975 2 N CA 0.525 53.587 53.050 0.020 0.000 0.792 2 N CB -0.436 38.063 38.487 0.020 0.000 0.931 2 N HN 0.430 nan 8.380 nan 0.000 0.541 3 A N -0.427 122.409 122.820 0.027 0.000 1.940 3 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 3 A C 2.005 179.628 177.584 0.064 0.000 1.176 3 A CA 1.157 53.217 52.037 0.038 0.000 0.631 3 A CB -0.193 18.817 19.000 0.017 0.000 0.814 3 A HN 0.448 nan 8.150 nan 0.000 0.446 4 L N -1.261 119.991 121.223 0.048 0.000 1.994 4 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 4 L C 2.589 179.537 176.870 0.129 0.000 1.071 4 L CA 1.401 56.287 54.840 0.075 0.000 0.745 4 L CB -0.623 41.461 42.059 0.041 0.000 0.892 4 L HN 0.488 nan 8.230 nan 0.000 0.431 5 L N 0.205 121.476 121.223 0.080 0.000 2.012 5 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 5 L C 2.770 179.680 176.870 0.065 0.000 1.073 5 L CA 1.715 56.594 54.840 0.064 0.000 0.748 5 L CB -0.552 41.529 42.059 0.038 0.000 0.891 5 L HN 0.119 nan 8.230 nan 0.000 0.431 6 R N -1.721 118.820 120.500 0.069 0.000 2.094 6 R HA -0.296 4.044 4.340 -0.001 0.000 0.239 6 R C 2.453 178.796 176.300 0.071 0.000 1.137 6 R CA 2.250 58.385 56.100 0.058 0.000 0.943 6 R CB -0.855 29.481 30.300 0.061 0.000 0.850 6 R HN 0.554 nan 8.270 nan 0.000 0.433 7 Y N 0.965 121.265 120.300 -0.000 0.000 2.193 7 Y HA -0.213 4.337 4.550 -0.000 0.000 0.285 7 Y C 1.777 177.677 175.900 -0.000 0.000 1.166 7 Y CA 1.821 59.921 58.100 -0.000 0.000 1.181 7 Y CB -0.170 38.290 38.460 -0.000 0.000 0.976 7 Y HN 0.103 nan 8.280 nan 0.000 0.520 8 L N -0.794 120.437 121.223 0.013 0.000 2.217 8 L HA -0.136 4.203 4.340 -0.001 0.000 0.211 8 L C 2.220 179.037 176.870 -0.088 0.000 1.107 8 L CA 0.488 55.290 54.840 -0.063 0.000 0.783 8 L CB -0.444 41.637 42.059 0.038 0.000 0.919 8 L HN 0.339 nan 8.230 nan 0.000 0.442 9 L N -0.391 120.799 121.223 -0.055 0.000 1.993 9 L HA -0.017 4.322 4.340 -0.001 0.000 0.206 9 L C 0.772 177.596 176.870 -0.076 0.000 1.074 9 L CA 1.574 56.386 54.840 -0.047 0.000 0.746 9 L CB -0.410 41.637 42.059 -0.020 0.000 0.896 9 L HN 0.129 nan 8.230 nan 0.000 0.435 10 D N 1.443 121.789 120.400 -0.090 0.000 2.368 10 D HA 0.000 4.639 4.640 -0.001 0.000 0.240 10 D C 0.059 176.254 176.300 -0.176 0.000 1.169 10 D CA -0.218 53.720 54.000 -0.103 0.000 0.906 10 D CB 0.153 40.904 40.800 -0.082 0.000 1.187 10 D HN 0.040 nan 8.370 nan 0.000 0.435 11 K N 1.362 121.674 120.400 -0.147 0.000 2.354 11 K HA -0.162 4.157 4.320 -0.001 0.000 0.239 11 K C 0.413 176.842 176.600 -0.286 0.000 1.175 11 K CA 0.910 57.096 56.287 -0.168 0.000 1.193 11 K CB -1.303 31.119 32.500 -0.130 0.000 0.732 11 K HN 0.669 nan 8.250 nan 0.000 0.525 12 D N 0.000 120.268 120.400 -0.220 0.000 6.856 12 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 12 D CA 0.000 53.858 54.000 -0.236 0.000 0.868 12 D CB 0.000 40.739 40.800 -0.103 0.000 0.688 12 D HN 0.000 nan 8.370 nan 0.000 0.683